CID 59736947

849235-68-3

Structural Information

Molecular Formula
C17H14N4O2
SMILES
C1=CC(=CN=C1)C2=NC(=NC=C2)NCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H14N4O2/c22-16(23)13-5-3-12(4-6-13)10-20-17-19-9-7-15(21-17)14-2-1-8-18-11-14/h1-9,11H,10H2,(H,22,23)(H,19,20,21)
InChIKey
WTKURPVKNVDIFM-UHFFFAOYSA-N
Compound name
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

306.11166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11894 170.5
[M+Na]+ 329.10088 177.4
[M-H]- 305.10438 174.9
[M+NH4]+ 324.14548 179.3
[M+K]+ 345.07482 171.3
[M+H-H2O]+ 289.10892 159.2
[M+HCOO]- 351.10986 190.1
[M+CH3COO]- 365.12551 180.1
[M+Na-2H]- 327.08633 177.3
[M]+ 306.11111 169.0
[M]- 306.11221 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe